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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C2V	²B₁

	hartrees
Energy at 0K	-498.773991
Energy at 298.15K
HF Energy	-498.486260
Nuclear repulsion energy	45.015714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3036	7.42
2	A'	1437	1352	14.17
3	A'	863	811	36.50
4	A'	358	336	57.61
5	A"	3380	3178	0.07
6	A"	1010	949	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	1.127	0.000
Cl2	-0.012	-0.589	0.000
H3	0.142	1.625	0.957
H4	0.142	1.625	-0.957

	C1	Cl2	H3	H4
C1		1.7155	1.0894	1.0894
Cl2	1.7155		2.4163	2.4163
H3	1.0894	2.4163		1.9132
H4	1.0894	2.4163	1.9132

All results from a given calculation for CH₂Cl (chloromethyl radical)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-498.773908
Energy at 298.15K
HF Energy	-498.486001
Nuclear repulsion energy	45.056216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3048	5.54
2	A₁	1438	1352	14.76
3	A₁	867	816	34.73
4	B₁	257i	242i	69.79
5	B₂	3396	3193	0.02
6	B₂	1002	942	0.02

Atom	y (Å)	z (Å)
C1	0.000	-1.124
Cl2	0.000	0.589
H3	0.961	-1.635
H4	-0.961	-1.635

	C1	Cl2	H3	H4
C1		1.7126	1.0882	1.0882
Cl2	1.7126		2.4222	2.4222
H3	1.0882	2.4222		1.9215
H4	1.0882	2.4222	1.9215

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.205		Br2	C1	H4	117.205
H3	C1	H4	122.824

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.004		Br2	C1	H4	118.004
H3	C1	H4	123.992

All results from a given calculation for CH2Cl (chloromethyl radical)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Cl (chloromethyl radical)